propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C11H20N4O2S — CID 63313477

IUPACpropan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C11H20N4O2S/c1-7(2)15-9(5-12)13-14-11(15)18-6-10(16)17-8(3)4/h7-8H,5-6,12H2,1-4H3
InChIKeyMCMLYIISAJSMKR-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.36
Rot. Bonds6

About propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 63313477) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID63313477
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Namepropan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCC(C)OC(=O)CSc1nnc(CN)n1C(C)C
InChIInChI=1S/C11H20N4O2S/c1-7(2)15-9(5-12)13-14-11(15)18-6-10(16)17-8(3)4/h7-8H,5-6,12H2,1-4H3
InChIKeyMCMLYIISAJSMKR-UHFFFAOYSA-N
XLogP1.36
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

propan-2-yl 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 63315786
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63313072
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 63312991
N-(2-acetamidoethyl)-2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 63313561
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-butylacetamide
CID 63313484
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-ethylacetamide
CID 63313525
3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 63313431
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
1-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106990966
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313172
[5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 55204862

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 63313477) is propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is CC(C)OC(=O)CSc1nnc(CN)n1C(C)C.
What is the InChIKey of propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is MCMLYIISAJSMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-7(2)15-9(5-12)13-14-11(15)18-6-10(16)17-8(3)4/h7-8H,5-6,12H2,1-4H3.
What are the key properties of propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 272.37 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 63313477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).